[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate

C31H59O8P — CID 134753864

IUPAC[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C31H59O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h3,29H,1,4-28H2,2H3,(H2,34,35,36)/t29-/m1/s1
InChIKeyNVWRUPSLKCITBE-GDLZYMKVSA-N
MW590.78 g/mol
LogP8.73
Rot. Bonds30

About [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate

[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate (PubChem CID 134753864) has the molecular formula C31H59O8P and a molecular weight of 590.78 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate.

Molecular Properties

Compound Name[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
PubChem CID134753864
Molecular FormulaC31H59O8P
Molecular Weight590.78 g/mol
Exact Mass590.39
IUPAC Name[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C31H59O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h3,29H,1,4-28H2,2H3,(H2,34,35,36)/t29-/m1/s1
InChIKeyNVWRUPSLKCITBE-GDLZYMKVSA-N
XLogP8.73
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] octadecanoate
CID 134739666
[(2R)-1-[(E)-hexadec-7-enoyl]oxy-3-phosphonooxypropan-2-yl] octadec-17-enoate
CID 134742323
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-docos-13-enoate
CID 134725611
[(2R)-2-octadec-17-enoyloxy-3-phosphonooxypropyl] (E)-octadec-4-enoate
CID 134768062
[(2R)-1-octadec-17-enoyloxy-3-phosphonooxypropan-2-yl] (9E,11E)-octadeca-9,11-dienoate
CID 134758213
[(2R)-1-[(E)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134741911
[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 52928787
[(2R)-2-[(E)-icos-13-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134772361
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
The IUPAC name of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate (CID 134753864) is [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate.
What is the SMILES notation for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
The canonical SMILES for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate is C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
The InChIKey is NVWRUPSLKCITBE-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H59O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-10-8-6-4-2/h3,29H,1,4-28H2,2H3,(H2,34,35,36)/t29-/m1/s1.
What are the key properties of [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate?
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate has a molecular weight of 590.78 g/mol, XLogP of 8.73, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] octadec-17-enoate is sourced from PubChem (CID 134753864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).